(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide

C17H21F2N3O2 — CID 98349201

IUPAC(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@@H](N3CC=CC3)C2)cccc1OC(F)F
InChIInChI=1S/C17H21F2N3O2/c1-12-14(5-4-6-15(12)24-16(18)19)20-17(23)22-10-7-13(11-22)21-8-2-3-9-21/h2-6,13,16H,7-11H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeySMWFFJHVZXVXJW-CYBMUJFWSA-N
MW337.37 g/mol
LogP3.07
Rot. Bonds4

About (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide

(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 98349201) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
PubChem CID98349201
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@@H](N3CC=CC3)C2)cccc1OC(F)F
InChIInChI=1S/C17H21F2N3O2/c1-12-14(5-4-6-15(12)24-16(18)19)20-17(23)22-10-7-13(11-22)21-8-2-3-9-21/h2-6,13,16H,7-11H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeySMWFFJHVZXVXJW-CYBMUJFWSA-N
XLogP3.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide (CID 98349201) is (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CC[C@@H](N3CC=CC3)C2)cccc1OC(F)F.
What is the InChIKey of (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is SMWFFJHVZXVXJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-12-14(5-4-6-15(12)24-16(18)19)20-17(23)22-10-7-13(11-22)21-8-2-3-9-21/h2-6,13,16H,7-11H2,1H3,(H,20,23)/t13-/m1/s1.
What are the key properties of (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide?
(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 337.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 98349201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).